======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: -4.6515986336579997 2.3257993168290003 11.628996584145000 -9.3031972673149994 2.3257993168289999 -2.3257993168289999 -2.3257993168289999 -9.3031972673159995 2.3257993168289999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.739 9.868 9.868 93.185 82.583 80.088 In UNIT-cell, number of atoms: 4 12 16 total: 32 Inverse Matrix is: -1.3436240940430432E-002 -9.4053686583013024E-002 -2.6872481880860871E-002 2.2393734900715466E-002 1.3436240940430435E-002 -9.8532433563146879E-002 7.6138698662431420E-002 -4.0308722821291297E-002 8.9574939602850342E-003 In SUPER-cell, number of atoms: 12 36 48 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/49f9ab96-9ae3-4188-8b28-b821bba5e025/Ta4Zr12C16/Dir_lammps ['Ta', 'Zr', 'C'] elements: ['Ta', 'Zr', 'C'] counts: [12, 36, 48] solid atom IDs: 1:96 liquid atom IDs: 97:192 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = -7739.0823 Pressure trial 2: scale=0.995 Pressure = 21131.1836 Pressure trial 3: scale=0.9974999999999999 Pressure = 6630.82713 Pressure trial 4: scale=0.9999999999999999 Pressure = -7739.06991 Pressure trial 5: scale=0.9987499999999999 Pressure = -584.12285 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=0.9987499999999999 Pressure = 25708.2298 Pressure trial 2: scale=1.0087499999999998 Pressure = -31482.4509 Pressure trial 3: scale=1.00375 Pressure = -3261.961739 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=1.00375 Pressure = 42618.7736 Pressure trial 2: scale=1.01375 Pressure = -15907.57038 Pressure trial 3: scale=1.00875 Pressure = 7352.115344 Pressure trial 4: scale=1.01125 Pressure = -11564.387651 Pressure trial 5: scale=1.01 Pressure = 3334.593445 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.01 Pressure = 87760.3645 Pressure trial 2: scale=1.02 Pressure = 43731.05737 Pressure trial 3: scale=1.03 Pressure = -2554.495055 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2044.9288524999999 6631.5834611178361 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.03 Pressure = 35820.66851 Pressure trial 2: scale=1.04 Pressure = 12591.5468 Pressure trial 3: scale=1.05 Pressure = -18416.19726 Pressure trial 4: scale=1.0450000000000002 Pressure = -9529.854049 Pressure trial 5: scale=1.0400000000000003 Pressure = 10970.34459 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2859.9890240000004 9739.1889957784260 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/1, step_param=1000 Pressure trial 1: scale=1.0400000000000003 Pressure = 33507.2163 Pressure trial 2: scale=1.0500000000000003 Pressure = 4156.44738 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3687.3237335999997 12772.786094833709 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/1, step_param=1000 Pressure trial 1: scale=1.0500000000000003 Pressure = 27973.8107 Pressure trial 2: scale=1.0600000000000003 Pressure = 9473.652936 Pressure trial 3: scale=1.0700000000000003 Pressure = -11597.972098 Pressure trial 4: scale=1.0650000000000004 Pressure = -10223.628 Pressure trial 5: scale=1.0600000000000005 Pressure = -6693.31956 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 4400 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 3690.3093469999999 17711.353154223048 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/1, step_param=1000 Pressure trial 1: scale=1.0600000000000005 Pressure = -9105.90027 Pressure trial 2: scale=1.0550000000000006 Pressure = 8491.40112 Pressure trial 3: scale=1.0575000000000006 Pressure = 3045.85215 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3712.0509952000002 17730.160138976607 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/2, step_param=1100 Pressure trial 1: scale=1.0500000000000003 Pressure = 8173.92952 Pressure trial 2: scale=1.0600000000000003 Pressure = -15602.689668 Pressure trial 3: scale=1.0550000000000004 Pressure = -15895.650502 Pressure trial 4: scale=1.0500000000000005 Pressure = 10458.12244 Pressure trial 5: scale=1.0525000000000004 Pressure = 2819.88811 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/3, step_param=1200 Pressure trial 1: scale=1.0525000000000004 Pressure = 3643.35926 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/4, step_param=1300 Pressure trial 1: scale=1.0525000000000004 Pressure = 5138.89855 Pressure trial 2: scale=1.0625000000000004 Pressure = -21089.85059 Pressure trial 3: scale=1.0575000000000006 Pressure = -6426.91422 Pressure trial 4: scale=1.0525000000000007 Pressure = 13946.28421 Pressure trial 5: scale=1.0550000000000006 Pressure = 147.15154 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 4000, 4000, 4 Adaptive temp step = 100 4000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/2, step_param=1100 Pressure trial 1: scale=1.0575000000000006 Pressure = -10705.90623 Pressure trial 2: scale=1.0525000000000007 Pressure = 13113.53347 Pressure trial 3: scale=1.0550000000000006 Pressure = 6528.50369 Pressure trial 4: scale=1.0575000000000006 Pressure = 2338.07422 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/3, step_param=1200 Pressure trial 1: scale=1.0575000000000006 Pressure = 2429.273715 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/4, step_param=1300 Pressure trial 1: scale=1.0575000000000006 Pressure = -214.43461 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3797.1590429175831 105.36072190267048 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 0 4 4 4400 0 1 1 current fit 1 3797.1590429175831 105.36072190267048 possibilities: current fit 0 3797.1590429175831 105.36072190267048 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check 1000/1 -9.948993 0.128819 1001.804136 12.941437 -4864.448174 0.00000057 up 0.00000000e+00 P1 (1) solid solid solid 9.70053525e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -9.841055 0.194843 1515.266410 13.155049 -848.159199 -0.00000528 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -9.707476 0.261093 2030.479610 13.416895 11196.676220 -0.00001894 down 8.36830263e-08 P1 (1) solid solid solid 0.00000000e+00 1.37939209e-07 Both original halves agree 11100 RESOLVED 2800/1 -9.649816 0.370400 2880.542725 13.398555 33598.245600 -0.00002255 down 1.10739707e-08 P1 (1) solid solid solid 2.65241892e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 3600/1 -9.342698 0.468479 3643.289405 14.320663 6763.282805 -0.00002475 down 0.00000000e+00 P1 (1) solid solid solid 4.01177192e-08 0.00000000e+00 Both original halves agree 21100 RESOLVED 3600/2 -9.470359 0.467492 3635.607315 14.041631 3183.065171 -0.00001150 down 0.00000000e+00 P1 (1) solid solid solid 2.17230080e-08 0.00000000e+00 Both original halves agree 41200 RESOLVED 3600/3 -9.094442 0.466881 3630.858025 15.190659 -6827.061936 -0.00001155 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 3600/4 -9.458905 0.457747 3559.825675 14.051978 4422.986101 -0.00000954 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 41400 RESOLVED 4000/1 -8.822544 0.509835 3964.908135 15.725965 12950.873515 0.00002243 up 3.41072701e-05 P1 (1) liquid liquid liquid 1.20653367e-05 5.61492035e-05 Both original halves agree 11100 RESOLVED 4000/2 -8.683971 0.499454 3884.175645 16.081218 17547.869690 0.00003209 up 6.74413936e-05 P1 (1) liquid liquid liquid 1.59955858e-05 9.18857575e-05 Both original halves agree 11200 RESOLVED 4000/3 -8.635535 0.512028 3981.961220 16.840453 -13474.269435 0.00002103 up 9.16892951e-05 P1 (1) liquid liquid liquid 1.02548856e-04 8.08297340e-05 Both original halves agree 21300 RESOLVED 4000/4 -8.631316 0.512850 3988.356165 16.660717 3851.160986 0.00001018 up 9.35815118e-05 P1 (1) liquid liquid liquid 5.56457810e-05 1.31517243e-04 Both original halves agree 31400 RESOLVED 4400/1 -8.609681 0.559250 4349.198585 16.351801 12176.789720 0.00003322 up 7.23536939e-05 P1 (1) liquid liquid liquid 6.84497963e-05 7.08859500e-05 Both original halves agree 11100 RESOLVED 500/1 -10.016830 0.064890 504.639169 12.764963 103.319772 -0.00000001 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/49f9ab96-9ae3-4188-8b28-b821bba5e025/Ta4Zr12C16/Dir_lammps/cost_table.out Collected 62 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 62 Total wall time = 2:21:40 Total seconds = 8500 Total GPU hours = 2.36 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3797.159042917583 STD_LMP = 105.36072190267048 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.34117656 PBE_energy_eV_per_atom = -9.41421267 N_solid_PBE = 4 SEM_lammps_solid_PBE = 8.60331398e-02 eV/atom SEM_PBE_solid = 8.45435188e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.69718854 PBE_energy_eV_per_atom = -8.81688811 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 4.30965213e-02 eV/atom SEM_PBE_liquid = 4.15478130e-02 eV/atom DH_LMP_raw_PBE = 0.64398802 eV/atom DH_LMP_PBE = 0.64398802 eV/atom DH_PBE = 0.59732456 eV/atom STD_DH_LMP_PBE = 9.62237564e-02 eV/atom STD_DH_PBE = 9.42009944e-02 eV/atom COV_DH_PBE_LMP = 9.05537879e-03 (eV/atom)^2 DH_raw_PBE = 0.59732456 eV/atom MT_PBE = 3522.01637297 K STD_PBE = 104.79635696 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3797.159042917583 STD_LMP = 105.36072190267048 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.34117656 R2SCAN_energy_eV_per_atom = -19.80521628 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 8.60331398e-02 eV/atom SEM_R2SCAN_solid = 9.28469090e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.69718854 R2SCAN_energy_eV_per_atom = -19.15178457 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 4.30965213e-02 eV/atom SEM_R2SCAN_liquid = 4.49750059e-02 eV/atom DH_LMP_raw_R2SCAN = 0.64398802 eV/atom DH_LMP_R2SCAN = 0.64398802 eV/atom DH_R2SCAN = 0.65343172 eV/atom STD_DH_LMP_R2SCAN = 9.62237564e-02 eV/atom STD_DH_R2SCAN = 1.03166369e-01 eV/atom COV_DH_R2SCAN_LMP = 9.91869080e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.65343172 eV/atom MT_R2SCAN = 3852.84208869 K STD_R2SCAN = 114.38002498 K === DFT corrections end ===